Origin of the superior activity of surface doped SmMn2O5 mullites for NO oxidation: A first-principles based microkinetic study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2018.01.002
Abstract: Abstract Using first-principles based microkinetic analysis, we conduct a comprehensive investigation on the NO oxidation process on SmMn2O5 mullite’s active surface under experimentally relevant conditions. The influencing factor for NO oxidation activity is identified and… read more here.
Keywords: surface; surface doped; doped smmn2o5; principles based ... See more keywords
First principles based screen for identification of transparent conductors
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Materials Chemistry C"
DOI: 10.1039/c8tc05917a
Abstract: We present methods for screening semiconductors as transparent conductors leading to a simple application dependent fitness function. read more here.
Keywords: screen identification; first principles; identification transparent; transparent conductors ... See more keywords
A principles-based approach to evaluating family engagement group strategies: Lessons from a IV-E Waiver Demonstration Project
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Public Child Welfare"
DOI: 10.1080/15548732.2021.1931629
Abstract: Family engagement conferences are a commonly utilized strategy in child welfare to empower families to make decisions for the safety and well-being of their own children. However, there is mixed ev... read more here.
Keywords: family; approach evaluating; based approach; principles based ... See more keywords
First-Principles-Based Method for Electron Localization: Application to Monolayer Hexagonal Boron Nitride.
Sign Up to like & getrecommendations! Published in 2017 at "Physical review letters"
DOI: 10.1103/physrevlett.118.106404
Abstract: We present a first-principles-based many-body typical medium dynamical cluster approximation and density function theory method for characterizing electron localization in disordered structures. This method applied to monolayer hexagonal boron nitride shows that the presence of… read more here.
Keywords: boron; electron localization; method; monolayer hexagonal ... See more keywords
Modeling of Phosphorus Transport by Interstitial Dumbbell in α−Iron Using First-Principles-Based Kinetic Monte Carlo
Sign Up to like & getrecommendations! Published in 2017 at "Materials Transactions"
DOI: 10.2320/matertrans.ml201602
Abstract: We have evaluated the diffusion coef cient of phosphorus in α-iron transported in the form of a mixed dumbbell using a kinetic Monte Carlo simulation based on rst-principles calculations. The evaluated diffusion coef cient has… read more here.
Keywords: principles based; monte carlo; kinetic monte; phosphorus ... See more keywords
Runners, repeaters, strangers and aliens: Operationalising efficient output disclosure control
Sign Up to like & getrecommendations! Published in 2020 at "Statistical journal of the IAOS"
DOI: 10.3233/sji-200661
Abstract: Statistical agencies and other government bodies are increasingly using secure remote research facilities to provide access to sensitive data for research as an efficient way to increase productivity. Such facilities depend on human intervention to… read more here.
Keywords: runners repeaters; output; principles based; disclosure control ... See more keywords
Thermoelectric Properties of NiCl3 Monolayer: A First-Principles-Based Transport Study
Sign Up to like & getrecommendations! Published in 2020 at "Nanomaterials"
DOI: 10.3390/nano10030411
Abstract: By employing the first-principles-based transport theory, we investigate the thermoelectric performance based on the structural and electronic properties of NiCl3 monolayer. The NiCl3 monolayer is confirmed to be a stable Dirac spin gapless semiconductor with… read more here.
Keywords: monolayer; nicl3 monolayer; based transport; properties nicl3 ... See more keywords